4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde

C15H24O2S — CID 91030469

IUPAC4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
SMILESCC(C)(C)OCC(C)(C)OC1=CC=C(C=S)CC1
InChIInChI=1S/C15H24O2S/c1-14(2,3)16-11-15(4,5)17-13-8-6-12(10-18)7-9-13/h6,8,10H,7,9,11H2,1-5H3
InChIKeyDSQLFZUWMYBRKI-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.20
Rot. Bonds5

About 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde

4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde (PubChem CID 91030469) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde.

Molecular Properties

Compound Name4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
PubChem CID91030469
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
SMILESCC(C)(C)OCC(C)(C)OC1=CC=C(C=S)CC1
InChIInChI=1S/C15H24O2S/c1-14(2,3)16-11-15(4,5)17-13-8-6-12(10-18)7-9-13/h6,8,10H,7,9,11H2,1-5H3
InChIKeyDSQLFZUWMYBRKI-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
4-[2-Methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
CID 91371594
4-[3-Methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
CID 91488136
Methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-lambda4-sulfane
CID 91512801
1-(2-Methoxyethoxy)-4-methylcyclohexa-1,3-diene
CID 142222502
1-Methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene
CID 144680758
Ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene
CID 144693009

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The IUPAC name of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde (CID 91030469) is 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde.
What is the SMILES notation for 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The canonical SMILES for 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde is CC(C)(C)OCC(C)(C)OC1=CC=C(C=S)CC1.
What is the InChIKey of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The InChIKey is DSQLFZUWMYBRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-14(2,3)16-11-15(4,5)17-13-8-6-12(10-18)7-9-13/h6,8,10H,7,9,11H2,1-5H3.
What are the key properties of 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde has a molecular weight of 268.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde is sourced from PubChem (CID 91030469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).